3DMET: B00581

Universal description

 
Entry B00581
Name Norspermidine; Bis(3-aminopropyl)amine; 3,3'-Iminobispropylamine
Formula C6H17N3
Weight 131.142
Canonical SMILES [NH3+]CCC[NH2+]CCC[NH3+]
InChI 1/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+3
CASRN® 56-18-8
COMPOUND C03375
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 3
Weight 134.247
LogP(o/w) -1.049
SlogP -3.1862
LogS 0.92943
SMR 3.64036
TPSA (A2) 71.89
Number of rings 0
Number of atoms 29
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 3
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 28
   Single bonds 28
   Rotatable single bonds 6
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 156.25
ASA (A2) 387.732
VSA (A2) 203.357
Density 0.839827
Diameter 8
Dipole (debye) 0
Globularity 0.0364531
Potential energy (kcal/mol) 32.9218
   angle bend energy 3.9878
   electrostatic energy 20.3847
   non-bond energy 25.9152
   out-of-plane energy 0
   solvation energy -365.713
   bond stretch-bend energy 0.106105
   torsion energy -5.63193
   Van del Waals energy 5.53053

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry